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Molecular mechanics (MM3) parameterization of hydroxylamine and methyl derivatives
Author(s) -
Liang Guyan,
Bowen J. Phillip,
Bentley James A.
Publication year - 1994
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540150808
Subject(s) - molecular mechanics , bond length , molecule , molecular geometry , computational chemistry , moiety , chemistry , ab initio , hydroxylamine , infrared spectroscopy , basis set , stereochemistry , organic chemistry
Based on results of electron diffraction, gas phase infrared spectroscopy (IR), and MP2/6‐31 + G* ab initio calculations, a set of molecular mechanics (MM3) parameters was developed for molecules containing the N( sp 3 )—O( sp 3 ) moiety. Using this set of parameters, MM3 is able to reproduce structures (bond lengths and bond angles) and vibrational spectra satisfactorily. © 1994 by John Wiley & Sons, Inc.